QBO

(4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid

Created: 2022-10-24
Last modified:  2023-05-15

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count9
Bond Count73
Aromatic Bond Count5
2D diagram of QBO
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Chemical Component Summary

Name(4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid
Systematic Name (OpenEye OEToolkits)(4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid
FormulaC24 H38 N4 O3
Molecular Weight430.584
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3Cc5nnnn5[C]12C
SMILESOpenEye OEToolkits2.0.7CC(CCC(=O)O)C1CCC2C1(n3c(nnn3)CC4C2CCC5C4(CCC(C5)O)C)C
Canonical SMILESCACTVS3.385 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3Cc5nnnn5[C@]12C
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(n3c(nnn3)C[C@H]4[C@H]2CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
InChIInChI1.06 InChI=1S/C24H38N4O3/c1-14(4-9-22(30)31)18-7-8-19-17-6-5-15-12-16(29)10-11-23(15,2)20(17)13-21-25-26-27-28(21)24(18,19)3/h14-20,29H,4-13H2,1-3H3,(H,30,31)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1
InChIKeyInChI1.06 MIQKAEOABWRKCI-VPUMZWJWSA-N

Related Resource References

Resource NameReference
PubChem 166638198